calcium (2S)-2-aminobutanedioate hydrochloride

• ChemBase ID: 160847
• Molecular Formular: C4H6CaClNO4
• Molecular Mass: 207.62574
• Monoisotopic Mass: 206.96112634
• SMILES: C(=O)(C[C@@H](C(=O)[O-])N)[O-].[Ca+2].Cl
• Canonical SMILES: [O-]C(=O)C[C@@H](C(=O)[O-])N.Cl.[Ca+2]
• InChI: InChI=1S/C4H7NO4.Ca.ClH/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H/q;+2;/p-2/t2-;;/m0../s1
• InChIKey: LUUAAIHWKUJNKC-JIZZDEOASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2S)-2-aminobutanedioate hydrochloride
• IUPAC Traditional name: calcium L-aspartate(2-) hydrochloride
• Synonyms: L-Aspartic Acid Calcium Salt Hydrochloride; Calcium Aspartate Hydrochloride; L-Aspartic Acid Calcium Salt Hydrochloride

Database IDs

• CAS Number: 92533-40-9
• PubChem SID: 162254982
• PubChem CID: 71313509

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 48.2069 cm^3
• Polarizability: 10.658736 Å^3
• Polar Surface Area: 106.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A790021

L-Aspartic Acid salcium salt is used in three high-dose oral calcium salts model (CaCO3, CaCl2, Ca-aspartate-hydrochloride) which has effects on acid-base metabolism, plasma electrolytes and urine parameters in rats.

REFERENCES

• Classen, H.G., et al.: Experim. Clin. Pharmacol., 17, 437 (1995)